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Isophthalic acid, pentyl 2-propylphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, pentyl 2-propylphenyl ester
SpectraBase Compound ID EXpnh9JEe8f
InChI InChI=1S/C22H26O4/c1-3-5-8-15-25-21(23)18-12-9-13-19(16-18)22(24)26-20-14-7-6-11-17(20)10-4-2/h6-7,9,11-14,16H,3-5,8,10,15H2,1-2H3
InChIKey KHTXNZYSQKSFKL-UHFFFAOYSA-N
Mol Weight 354.45 g/mol
Molecular Formula C22H26O4
Exact Mass 354.183109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hc2D1kyBTuz
Name Isophthalic acid, pentyl 2-propylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 354.183109313 u
Formula C22H26O4
InChI InChI=1S/C22H26O4/c1-3-5-8-15-25-21(23)18-12-9-13-19(16-18)22(24)26-20-14-7-6-11-17(20)10-4-2/h6-7,9,11-14,16H,3-5,8,10,15H2,1-2H3
InChIKey KHTXNZYSQKSFKL-UHFFFAOYSA-N
Molecular Weight 354.446 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCC)C(OC=1C(CCC)=CC=CC1)=O